Mol:PR100748
From Metabolomics.JP
ISISHOST07270423282D 1 1.00000 0.00000 12151 16 16 0 1 0 999 V2000 15.0721 -14.4359 0.0000 C 0 0 2 0 0 0 0 0 0 15.0686 -15.2566 0.0000 C 0 0 2 0 0 0 0 0 0 14.2928 -14.1876 0.0000 C 0 0 0 0 0 0 0 0 0 15.9031 -13.7014 0.0000 C 0 0 0 0 0 0 0 0 0 14.3031 -15.5083 0.0000 C 0 0 0 0 0 0 0 0 0 15.7755 -15.6600 0.0000 C 0 0 0 0 0 0 0 0 0 13.8169 -14.8531 0.0000 C 0 0 0 0 0 0 0 0 0 14.0273 -13.3911 0.0000 O 0 0 0 0 0 0 0 0 0 16.6066 -14.1152 0.0000 C 0 0 0 0 0 0 0 0 0 16.4790 -15.2566 0.0000 C 0 0 0 0 0 0 0 0 0 17.4135 -14.1152 0.0000 C 0 0 0 0 0 0 0 0 0 17.1824 -15.6600 0.0000 O 0 0 0 0 0 0 0 0 0 18.1135 -13.7014 0.0000 C 0 0 0 0 0 0 0 0 0 18.8100 -14.1049 0.0000 C 0 0 0 0 0 0 0 0 0 16.4750 -14.5458 0.0000 O 0 0 0 0 0 0 0 0 0 17.8957 -15.2455 0.0000 C 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 1 4 1 6 0 0 2 5 1 0 0 0 2 6 1 1 0 0 3 7 1 0 0 0 3 8 2 0 0 0 4 9 1 0 0 0 6 10 1 0 0 0 9 11 2 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 5 7 1 0 0 0 10 15 2 0 0 0 1 2 1 0 0 0 12 16 1 0 0 0 PR100748n.mol:cas nothing S SKP 5 ID PR100748 FORMULA C13H20O3 EXACTMASS 224.141244506 AVERAGEMASS 224.29609999999997 SMILES CCC=CC[C@@H](C(=O)1)[C@H](CC1)CC(=O)OC M END